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2020-07-16PySCF new package (#17474)Nichols A. Romero2-0/+45
* Initial version of PySCF. * Add master branch to xcfun library * PySCF only compatible with specific commit of xcfun library * Update var/spack/repos/builtin/packages/py-pyscf/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/py-pyscf/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Revert "PySCF only compatible with specific commit of xcfun library" This reverts commit 8296005400fbe76d0c8339b7ca06e71a801f0a22. * Revert "Add master branch to xcfun library" This reverts commit f2b69989316a6bece6530d5d63f1d120ab4c14a8. * Issues conflict for xcfun library version rather than relying on a random commit. * Add version xcfun 2.0.0a2 which is needed by PySCF. * Remove xcfun conflict and express dependency more explictly. Add comment as to why this is necessary. Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-16Abinit+wannier90 fix (#17417)downloadico2-20/+134
* wannier90: add versions 3.0.0 and 3.1.0 and 'shared variant' Added versions 3.0.0 and 3.1.0 Added shared variant Added url_for_version function as versions less than 3 are from the wannier.org site and versions 3 and up are from github.com Added the MPI libraries to the list of libs substituted into the make.sys file in place of @LIBS Made it possible to build a shared object version of the library for versions < 3 by filtering the src/Makefile.2 file (based off of the patch from a src rpm from RHEL for version 2.0.1) Create a modules directory in the install prefix root directory and copy the Fortran .mod files there. Set the MPIFC variable to the Spack Fortran MPI compiler wrapper. * abinit: added 'wannier90' variant which enables building abinit with wannier90 Added wannier90 variant Made abinit depend on the shared object ('shared') variant of wannier90 if the wannier90 variant is selected Add configure args for wannier90 libs, includes, and binaries and to set MPIFC set the dft-flavor to wannier90 when wannier90 is enabled and only set the dft flavor to 'atompaw+libxc' if wannier90 is not selected * Update var/spack/repos/builtin/packages/abinit/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * incorporated bbecker's suggestion for making the strings less ugly! * incorporated bbecker's suggestion to fix the logic for picking which "DFT flavor" configure argument. If the wannier variant is enabled, it passes --with-dft-flavor=wannier90 to configure, otherwise it passes --with-dft-flavor=atompaw+libxc to configure * Changed to using plain strings * Fixed version tests * incorporated @adamjstewart's fix for testing if the major version is > 2 * incorporated @adamjstewart's fix to check if mpi is enabled and only set the MPIFC variable if it is. * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Only set MPIFC if '+mpi' is set * incorporated fixes from @adamjstewart including: - using the string=True argument to filter_file (and removed the unneeded escapes) - changing the url to the github location - fixing the version checks - building a libwannier.dylib on darwin * incorporated fixes suggested by @adamjstewart including: - using the string=True argument to filter_file and cleaned up the escapes - only pass the MPIFC argument to configure when '+mpi' is set - chaned the url to the github site for Wannier090 - fixed the version checks - build a 'libwannier.dylib' file when building the shared variant on darwin * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Greg Becker <becker33@llnl.gov> * moved a configure argument from it's own '+mpi' check to under the lower one * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Cleaned up syntax as suggested by @adamjstewart It looks *so much better* now! Thanks! * removed unneeded import of 'find' from 'llnl.util.filesystem' package as suggested by @adamjstewart * Update var/spack/repos/builtin/packages/wannier90/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * incorporated changes from @adamjstewart changed check to "if '@:2 +shared' in spec:" instead of a nested check of '@:2' and '+shared' removed unneeded joins used in filter_file and spliced the list of objs directly into the filter_file call used the dso_suffix instead of testing for darwin to determine the name of the shared library * removed whitespace from blank line * fixed bug with '../../wannier90.x: .*' not being treated as a regexp. Thanks Adam! * fixed missing whitespace when modifying Makefile.2 Co-authored-by: Greg Becker <becker33@llnl.gov> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-16Make the largest layer of the docker image cacheable (#17553)Harmen Stoppels4-56/+56
2020-07-16Update for Build 7020 of nagfor compiler (#17555)Themos Tsikas1-1/+1
2020-07-16Add new package: hibench (#17552)darmac1-0/+35
2020-07-16New package: openloops (#17520)iarspider3-0/+225
* New package: OpenLoops * install() for openloops * Working OpenLoops recipe * Flake-8 * Only copy collection file if required; add clarification to num_jobs * Add __future__ import just in case * Fix missing space * Remove __future__ import * Changes from review, pt. 1 Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Replace print() with write() * Flake-8 Co-authored-by: iarspider <iarpsider@gmail.com> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-16kallisto: remove mpich dependency (#17551)Tom Payerle1-1/+0
kallisto does not depend on mpich or MPI, except possibly indirectly through hdf5 (but that should be handled by hdf5).
2020-07-15Add new package: prometheus (#17541)darmac1-0/+34
2020-07-15storm: update url, version & runtime depends (#17523)darmac1-5/+7
* storm: update url, version & runtime depends * fix list_url error
2020-07-15vasp: New package. (#15187)fcannini1-0/+138
* vasp: New package. * Remove unneeded `#noqa` Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Removed a completely needless tty.debug() * Add compiler conflicts() and minute fixes Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-15add apcomp package (#17494)Cyrus Harrison1-0/+182
* add apcomp package * add maintainers * fake8 * Update var/spack/repos/builtin/packages/apcomp/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * review suggestions Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-15Update icu4c package (#17461)Rémi Lacroix1-6/+11
* icu4c: Add new versions for older releases. The old URLs for versions 60.1, 58.2 and 57.1 do not work anymore so add the versions available on Github. The old versions are kept for reference (cf. #15896). * icu4c: Add versions 66.1 and 67.1. * icu4c: Fix compilation of versions 58 and 59 with recent glibc.
2020-07-15changes to py-torch recipe to enable rocm build (#17410)kolamsrinivas2-1/+112
* changes to recipe to enable rocm build * fixing flake8 issue * addressed the review comment
2020-07-15Adds new R package: GSODR (#17529)Julius-Plehn3-0/+44
* R GSODR package * use cloud mirror
2020-07-15[root] fix cmake args for r variant (#17487)vvolkl1-1/+2
* [root] fix cmake args for r variant * [root] add readline dependency to +r
2020-07-15spack containerize: added --fail-fast argument to containerize install. (#17533)Paul2-2/+2
2020-07-15Go: added v1.14.5 and v1.13.13. (#17539)Paul1-0/+2
2020-07-15visit package update, add glu as a linux dep (#17537)Cyrus Harrison1-0/+6
* visit: add glu as a dep for linux * add note to suggested install command about mesa
2020-07-15curl: add dependency on libidn2 (#17526)Dr. Christian Tacke1-0/+3
If the system has libidn2 installed, then curl will use it. spack has a libidn2 package, so let's use that! Related: #16514
2020-07-15namd: added v2.14b2 (#17395)yellowhat1-1/+2
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-07-15cantera: better specify dependency on sundials (#17540)ketsubouchi1-1/+1
2020-07-14New Package: GrADS (#17476)Julius-Plehn3-0/+85
* grads minimal package * udpt template * grads minima * grads & shapelib package * hdf4 * cleanup * hdf5, netcdf variants * updates environment function * updating paths and pkgconfig * cleanup
2020-07-14[acts] Add 0.25.x series (#17485)Hadrien G1-1/+9
* Add Acts v0.25 support * Add Acts v0.25.1 * Add acts v0.25.2
2020-07-14[acts] remove false dependency (#17511)vvolkl1-2/+2
2020-07-14r-glue: new version (#17517)Amjad Kotobi1-0/+1
2020-07-14gpdb: fix runtime issue (#17521)darmac1-1/+12
2020-07-14zsh (package): add versions; switch to .xz archives (#17489)Jon Rood1-5/+8
* Add new versions including 5.8 * Download .xz archives for existing versions (this requires updating the associated checksums)
2020-07-14Add new package: minio (#17522)darmac1-0/+29
2020-07-14New package: babelflow (#17500)Cyrus Harrison1-0/+31
2020-07-14py-lockfile: depends on py-pbr by setup.py (#17524)darmac1-0/+1
2020-07-14scons: support Fujitsu Fortran moddir option (#17538)ketsubouchi1-0/+9
2020-07-14rsync (package): add version 3.2.2 (#17504)Jon Rood1-0/+1
2020-07-14libyogrt (package): add variant to enable static builds (#17535)Frank Willmore1-0/+6
2020-07-14py-protobuf (package): add version 3.12.2 (#17532)Jon Rood1-0/+1
This matches the current latest version of protobuf in Spack. Generally the version of py-protobuf and protobuf should match, but this constraint is not currently recorded in py-protobuf.
2020-07-14dd4hep (package): add version 1.13.0 (#17528)vvolkl1-0/+1
2020-07-14Trilinos (package): remove maintainer (#17534)Andrey Prokopenko1-1/+1
2020-07-14smartdenovo: added patch to fix compile error (debian) (#17435)darmac2-2/+26
2020-07-13CUDA 11.0.2 (#17423)Axel Huebl2-7/+23
- [x] wait for general release candidate - [x] compute capability support - [x] compiler conflicts - [x] ppc64le - [x] new download links
2020-07-13Add `-o` flag to tar decompressor (#17427)Harmen Stoppels1-2/+2
For normal users, `-o` or `--no-same-owner` (GNU extension) is the default behavior, but for the root user, `tar` attempts to preserve the ownership from the tarball. This makes `tar` use `-o` all the time. This should improve untarring files owned by users not available in rootless Docker builds.
2020-07-13add share libs variant to raja (#17496)Cyrus Harrison1-2/+6
2020-07-13add shared libs variant to umpire (#17497)Cyrus Harrison1-0/+4
2020-07-13update vtk-m with pinned version for ascent and related packages (#17498)Cyrus Harrison3-1/+31
* add ascent_ver to vtk-m pkg * vtk-m:: add patches used by ascent
2020-07-13update vtk-h package with new version and options (#17499)Cyrus Harrison2-26/+34
2020-07-13tmux (package): add version 3.1b (#17486)Jon Rood1-0/+1
2020-07-13gdb (package): add version 9.2 (#17490)Jon Rood1-0/+1
2020-07-13cppcheck (package): add version 2.1 (#17491)Jon Rood1-0/+1
2020-07-13bison (package): add versions including 3.6.4 and 3.5.3 (#17492)Jon Rood1-2/+11
2020-07-13curl (package): add version 7.71.0 (#17493)Jon Rood1-0/+1
2020-07-13vim (package): add version 8.2.1201 (#17503)Jon Rood1-0/+1
2020-07-13screen (package): add version 4.8.0 (#17505)Jon Rood1-0/+1
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